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Search term: 554240 (Found by CSID)
ChemSpider 2D Image | 3,4'-Dihydroxypropiophenone | C9H10O3

3,4'-Dihydroxypropiophenone

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID554240

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propanone, 3-hydroxy-1-(4-hydroxyphenyl)- [ACD/Index Name]
3,4'-Dihydroxypropiophenone
3-Hydroxy-1-(4-hydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone [ACD/IUPAC Name]
3-Hydroxy-1-(4-hydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3-Hydroxy-1-(4-hydroxyphenyl)propan-1-one
4-Hydroxy-(3-hydroxypropionyl)benzene
53170-93-7 [RN]
MFCD24688528 [MDL number]
[53170-93-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 378.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 196.7±18.8 °C
Index of Refraction: 1.579
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.24
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 42.84
Polar Surface Area: 58 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 133.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.6E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.119e+005
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-014  atm-m3/mole
   Group Method:   2.18E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -11.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9498
   Biowin2 (Non-Linear Model)     :   0.9022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0258  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6926
   Biowin6 (MITI Non-Linear Model):   0.8012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3279
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0048 Pa (3.6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2716 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.462E+010  hours   (1.443E+009 days)
    Half-Life from Model Lake : 3.777E+011  hours   (1.574E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.21e-007       5.8          1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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